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CHEMDIV-ZINC06819186

 MMsINC code: MMs01042697
Type: Neutral
Formula: C23H25N3O3S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(n(c1)C)C(=O)N(CC)c1cc(ccc1)C
InChI:   InChI=1/C23H25N3O3S/c1-4-25(19-10-7-8-17(2)14-19)23(27)22-15-20(16-24(22)3)30(28,29)26-13-12-18-9-5-6-11-21(18)26/h5-11,14-16H,4,12-13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -4.46145  SlogP: 4.11079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926362  Sterimol/B1: 3.86603  Sterimol/B2: 4.0264  Sterimol/B3: 4.40978
  Sterimol/B4: 7.81665  Sterimol/L: 16.8567 
 
 Surface and Volume Properties
  Accessible surface: 666.091  Positive charged surface: 415.863  Negative charged surface: 250.228  Volume: 395.25
  Hydrophobic surface: 561.956  Hydrophilic surface: 104.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.